2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile

C27H24FN5O2 — CID 142048967

IUPAC2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)c(F)c1)n1cncc1CN[C@@H]1CCN(c2cccc3ccc(O)cc23)C1=O
InChIInChI=1S/C27H24FN5O2/c1-17(19-5-6-20(13-29)24(28)11-19)33-16-30-14-21(33)15-31-25-9-10-32(27(25)35)26-4-2-3-18-7-8-22(34)12-23(18)26/h2-8,11-12,14,16-17,25,31,34H,9-10,15H2,1H3/t17?,25-/m1/s1
InChIKeyMSRSLKZYUBHWAT-DNIBEGIYSA-N
MW469.52 g/mol
LogP4.26
Rot. Bonds6

About 2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile

2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile (PubChem CID 142048967) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile
PubChem CID142048967
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)c(F)c1)n1cncc1CN[C@@H]1CCN(c2cccc3ccc(O)cc23)C1=O
InChIInChI=1S/C27H24FN5O2/c1-17(19-5-6-20(13-29)24(28)11-19)33-16-30-14-21(33)15-31-25-9-10-32(27(25)35)26-4-2-3-18-7-8-22(34)12-23(18)26/h2-8,11-12,14,16-17,25,31,34H,9-10,15H2,1H3/t17?,25-/m1/s1
InChIKeyMSRSLKZYUBHWAT-DNIBEGIYSA-N
XLogP4.26
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile (CID 142048967) is 2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile is CC(c1ccc(C#N)c(F)c1)n1cncc1CN[C@@H]1CCN(c2cccc3ccc(O)cc23)C1=O.
What is the InChIKey of 2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile?
The InChIKey is MSRSLKZYUBHWAT-DNIBEGIYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-17(19-5-6-20(13-29)24(28)11-19)33-16-30-14-21(33)15-31-25-9-10-32(27(25)35)26-4-2-3-18-7-8-22(34)12-23(18)26/h2-8,11-12,14,16-17,25,31,34H,9-10,15H2,1H3/t17?,25-/m1/s1.
What are the key properties of 2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile?
2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile has a molecular weight of 469.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[5-[[[(3R)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 142048967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).